Molecule

ID:72264

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₄S
Molecular Mass
218.70704
Exact Mass
218.03929505
Charge
0
InChI
InChI=1S/C7H10N4S.ClH/c1-5-10-11-6(2-3-8)4-9-7(11)12-5;/h4H,2-3,8H2,1H3;1H
InChIKey
MDVQNDGBCIRABQ-UHFFFAOYSA-N
Canonic Smiles
NCCc1cnc2n1nc(s2)C.Cl
Isomeric Smiles
c12n(nc(s1)C)c(cn2)CCN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.4718945
LogD (pH = 7.4)
-2.2890575
Log P
-0.0958
Molar Refractivity
69.2661
Polarizability
18.023092
Polar Surface Area
56.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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